| SpectraBase Spectrum ID |
1hpixRPfExB |
| Name |
Benfotiamine |
| Source of Sample |
Cayman Chemical Company |
| Catalog Number |
22192 |
| Lot Number |
0510288-1 |
| CAS Registry Number |
22457-89-2 |
| Cell Type |
NMR tube |
| Compound Type |
Pure |
| Copyright |
Copyright © 2015-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C19H23N4O6PS |
| IUPAC Name |
Benzenecarbothioic acid, S-[2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl] ester |
| InChI |
InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28) |
| InChIKey |
BTNNPSLJPBRMLZ-UHFFFAOYSA-N |
| Raman Corrections |
Referenced to internal white light source; 180 degree backscatter |
| Raman Laser Power |
1200 mW |
| Raman Laser Source |
Nd:YAG |
| SMILES |
Nc1c(CN(C(=C(CCOP(O)(O)=O)SC(c2ccccc2)=O)C)C=O)cnc(n1)C |
| Scans Performed |
3008 |
| Source of Spectrum |
Forensic Spectral Research |
| Synonyms |
Benzoylthiamine monophosphate |
| Technique |
FT-Raman |
